Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen

被引：10

作者：

Hossain, F. M. ^{[1
]}

Murch, G. E.

Sheppard, L.

Nowotny, J.

机构：

[1] Univ Newcastle, Sch Engn, Diffus Solids Grp, Newcastle, NSW 2308, Australia

[2] Univ New S Wales, Sch Mat Sci & Engn, Ctr Mat Res Energy Convers, Sydney, NSW 2052, Australia

来源：

ADVANCES IN APPLIED CERAMICS | 2007年 / 106卷 / 1-2期

关键词：

titanium dioxide; surface; defect; adsorption; oxygen;

D O I：

10.1179/174367607X156052

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O-2 on ideal and defected surface of rutile TiO2 ( 110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O-2 is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O-2 is observed on an ideal surface.

引用

页码：95 / 100

页数：6

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